Studies on the Hydrogen Transfer Reaction Mechanism of Singlet Thiol Phosphinidene Complex and the Temperature Effect
作者： Ping Yin , Hou Chen , Chunhua Wang , Qiang Xu , Lei Chen
DOI: 10.1080/10426500802705578
关键词:
摘要: The hydrogen transfer reaction mechanism of the complex a singlet thiol phosphinidene and polar molecule fluoride (HSP- - HF) has been investigated at B3LYP/6-311+G (d,p) level in order to better understand reactivity phosphinidene. results show that relevant reaction, including step 1 [HSP- -HF(1) → TS1 (2) HSPH(F) (3)] 2 [HSPH(F) (3) TS2 (4) H2SPF (5)], are very different from reactions hydroxyl with fluoride. Furthermore, theoretical studies on thermodynamic kinetic properties have carried out over temperature range 200–1200 K using DFT/B3LYP method, general statistical thermodynamics, Eyring transition state theory Wigner correction, which is used examine effects channel. It concluded both advantages 2, high favorable 2. Moreover, l...
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